Efficient 3D database screening for novel HIV-1IN inhibitors

被引：42

作者：

Barreca, ML

Rao, A

De Luca, L

Zappalà, M

Gurnari, C

Monforte, P

De Clercq, E

Van Maele, B

Debyser, Z

Witvrouw, M

Briggs, JM

Chimirri, A

机构：

[1] Univ Messina, Dipartimento Farmacochim, I-98168 Messina, Italy

[2] Katholieke Univ Leuven, Rega Inst Med Res, B-3000 Louvain, Belgium

[3] Univ Houston, Dept Biol & Biochem, Houston, TX 77204 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2004年 / 44卷 / 04期

关键词：

D O I：

10.1021/ci034296e

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We describe the use of pharmacophore modeling as an efficient too] in the discovery of novel HIV-1 integrase (IN) inhibitors. A three-dimensional hypothetical model for the binding of diketo acid analogues to the enzyme was built by means of the Catalyst program. Using these models as a query for virtual screening, we found several compounds that contain the specified 3D patterns of chemical functions. Biological testing shows that our strategy was successful in searching for new structural leads as HIV-1 IN inhibitors.

引用

页码：1450 / 1455

页数：6

共 48 条

[1]

*ACC INC, 2002, CAT 4 7

[2] Molecular dynamics studies of the wild-type and double mutant HIV-1 integrase complexed with the 5CITEP inhibitor: Mechanism for inhibition and drug resistance [J].